N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide

C17H20N2O3S — CID 17470852

IUPACN'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide
SMILESCc1occc1C(=O)NNC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C17H20N2O3S/c1-11-13(8-9-22-11)16(20)18-19-17(21)15-10-12-6-4-2-3-5-7-14(12)23-15/h8-10H,2-7H2,1H3,(H,18,20)(H,19,21)
InChIKeyXKYFEDCZMALITR-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.38
Rot. Bonds2

About N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide

N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide (PubChem CID 17470852) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide.

Molecular Properties

Compound NameN'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide
PubChem CID17470852
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC NameN'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide
SMILESCc1occc1C(=O)NNC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C17H20N2O3S/c1-11-13(8-9-22-11)16(20)18-19-17(21)15-10-12-6-4-2-3-5-7-14(12)23-15/h8-10H,2-7H2,1H3,(H,18,20)(H,19,21)
InChIKeyXKYFEDCZMALITR-UHFFFAOYSA-N
XLogP3.38
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide
CID 7808974
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N'-(5-methylthiophene-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845773
2,4,5-trimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide
CID 35822300
N'-(5-acetylthiophene-2-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9089399
N'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-5-methylfuran-2-carbohydrazide
CID 27684174
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N'-(4,5-dimethylthiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide
CID 32725084
tert-butyl N-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamate
CID 71944256
N'-(4-fluorobenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 7946141
1-(4-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)urea
CID 17268199
3-(phenoxymethyl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide
CID 43039911

Frequently Asked Questions

What is the IUPAC name of N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide?
The IUPAC name of N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide (CID 17470852) is N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide.
What is the SMILES notation for N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide?
The canonical SMILES for N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide is Cc1occc1C(=O)NNC(=O)c1cc2c(s1)CCCCCC2.
What is the InChIKey of N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide?
The InChIKey is XKYFEDCZMALITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11-13(8-9-22-11)16(20)18-19-17(21)15-10-12-6-4-2-3-5-7-14(12)23-15/h8-10H,2-7H2,1H3,(H,18,20)(H,19,21).
What are the key properties of N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide?
N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide has a molecular weight of 332.43 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide is sourced from PubChem (CID 17470852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).